Atomistic and coarse-grained molecular dynamics simulations of
Addressing structural and dynamical properties of antibodies (IgG1)
and their fragments. Method developments for characterization of
interactions responsible for stability, solubility and association
under the influence of temperature, pH, ionic concentration, protein
concentration and presence of different excipients and small
Lek d.d. - a Sandoz company, Ljubljana, Slovenia
We identified the ligand binding to protein targets, determined the ligand-protein interactions and ligand binding mode of new biologically active ligands, which were developed in Lek. The nature of novel ligands required the application of protein-based NMR spectroscopy and molecular dynamics simulations in aqueous environment.
The binding mode of novel 2-oxoindolinylidene derivative (in brown) in the MurD enzyme (M. Simčič, K. Lotrič, K. Kristan, U. Urleb, D. Kocjan, S. Golič Grdadolnik, Eur. J. Med. Chem. 83, 2014, 92).
Using the methods of molecular modeling and NMR spectroscopy we are studying the stereoselective transformations of drugs into drug impurities due to environmental effects and interactions with pharmaceutical excipients.
· Krka d.d., Novo Mesto, Slovenia
We are developing new analytical tools based on the vibrational spectroscopy and modern chemometric methods. The research is focused on studying impurities, and on analysing drug components, complexation and crystallinity.
· Alstom-Power Company, France
We performed theoretical studies of NOx evolution and degradation processes in molten solar nitrate salts. We have identified and described the key mechanisms for the formation of NOx gasses based on ab-initio molecular dynamics simulations. Main result of our research was the physico-chemical characterization of solar salt in contact with the air (molten salt – air interface) and assessment of the tendency for volatilization of the salt under the influence of oxygen at various partial pressures and temperatures.
Atomistic model of molten salt surface element in contact with oxygen.